N1-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}piperidine-1,3-dicarboxamide

• ChemBase编号: 865573
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: c1(Sc2c(NC(=O)N3CC(C(=O)N)CCC3)cccc2)c([nH]nc1C)C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)N)Nc1ccccc1Sc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H23N5O2S/c1-11-16(12(2)22-21-11)26-15-8-4-3-7-14(15)20-18(25)23-9-5-6-13(10-23)17(19)24/h3-4,7-8,13H,5-6,9-10H2,1-2H3,(H2,19,24)(H,20,25)(H,21,22)
• InChIKey: LARCPQDSCWYKHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}piperidine-1,3-dicarboxamide
• IUPAC传统名: N1-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}piperidine-1,3-dicarboxamide
• 别名: N~1~-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)thio]phenyl}piperidine-1,3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 12.305504
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.5694375
• LogD (pH = 7.4): 1.5706822
• Log P: 1.5707033
• 摩尔折射率: 105.5539 cm^3
• 极化性: 39.02342 Å^3
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.42
• LOG S: -3.14
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4